GENERAL INFO

Title: 000100166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 N 4 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1141.10543704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3023 -2.1483 -3.4666 7.5068

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2950 -145.5975 -134.8002 -3.6511 -10.8450 -5.5588

JOB |

Energies

Energy Value Units
SCF Done: -1141.10541294 Eh
Zero-point correction 0.353774 Eh
Thermal correction to Energy 0.378317 Eh
Thermal correction to Enthalpy 0.379261 Eh
Thermal correction to Gibbs Free Energy 0.293828 Eh
Sum of electronic and zero-point Energies -1140.751639 Eh
Sum of electronic and thermal Energies -1140.727096 Eh
Sum of electronic and thermal Enthalpies -1140.726152 Eh
Sum of electronic and thermal Free Energies -1140.811585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2607 0.3770 -4.1242 7.5065

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8991 -140.1936 -141.4904 -0.5720 12.2731 6.6868

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